Modern Theories of Continuum Models

Tomasi, Jacopo; Cancès, Éric; Pomelli, Christian Silvio; Caricato, Marco; Scalmani, Giovanni; Frisch, Michael J.; Cammi, Roberto; Basilevsky, Michail V.; Chuev, Gennady N.; Mennucci, Benedetta

doi:10.1002/9780470515235.ch1

Cited by 53 publications

(27 citation statements)

References 56 publications

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“…[68] Model 2: Bulk solvent effects on free energies have been incorporated through calculations with the PCM model of Tomasi and co-workers [69,70] using the integral equation formalism. [71] The electrostatic and non-electrostatic solvation energies were added to the free energies obtained in Model 1 without further geometry optimization of the structures. The Gaussian 03 program [68] was also employed in this case.…”

Section: Methodsmentioning

confidence: 99%

The Mechanism of Formamide Hydrolysis in Water from Ab Initio Calculations and Simulations

Gorb

Asensio

Tuñón

et al. 2005

Chemistry A European J

109

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Chemical Matching: C2‐ or C3‐alkynylated furans were selectively synthesized by using gold catalysis. Direct C–H alkynylation of furans was achieved with C2 selectivity, and a domino cyclization/alkynylation process starting from allenes gave C3‐alkynylated products. The exact matching of the structure of the gold catalyst and an electrophilic hypervalent iodine reagent was essential for success.

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Section: Methodsmentioning

confidence: 99%

The Mechanism of Formamide Hydrolysis in Water from Ab Initio Calculations and Simulations

Gorb

Asensio

Tuñón

et al. 2005

Chemistry A European J

109

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“…All the calculated CD spectra, as well as their weighted average [using Boltzmann populations at 300 K from B3LYP/6-311G+(d,p) internal energies], show a negative band at around 325 nm and a positive one centred around 270 nm; the latter is due to two distinct transitions both with positive rotational strengths in the 260-300 nm region (Figure 7, b). The above approach includes some simplifications, first, the neglect of solvent effects [26] and the use of non-corrected internal energies. However, in view of the consistency between all the calculated spectra, comparison of the calculated and experimental CD spectra led us to conclude that the absolute configuration of compound 2 is (-)-11R,15R.…”

mentioning

confidence: 99%

Curvularin‐Type Metabolites from the Fungus Curvularia sp. Isolated from a Marine Alga

et al. 2010

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Two new curvularin-type macrolides, curvulone A (1) and B (2), and two known ones (3a, 4) of the rare 15R series have been isolated from the fungus Curvularia sp., which has been isolated from the marine alga Gracilaria folifera. Their structures were determined by extensive 2D NMR experiments and supported by the single-crystal X-ray analysis of 1. The structural elucidation of 1, which has a benzo[b]furanone moiety as part of a 12-membered macrolactone, has led to a revision of the structure of the previously reported (11S,15S)-11β-hydroxy-12-oxocurvularin. The absolute configuration of curvulone A was established independently by the solid-state TD-DFT ECD method and by measuring the anomalous dispersion effect. The absolute configuration of curvulone B was determined by TD-DFT ECD calculations on the computed solution conformers. Two different solid-state conformers of 4 were identified by X-ray analysis of the single crystals obtained from different solvents; TD-DFT ECD calculations were performed to reproduce the experimental ECD spectra. All four metabolites were biologically active against fungal, bacterial and algal test organisms

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“…The formally neutral MA form is characterized by the lowest DG Ã solv value, while the -3 charge of the DB form raises its DG Ã solv twofold over the -2 charged DZ. In turn, the MZ and NA forms with the same absolute charge, but of different signs, have rather similar DG Ã solv values, further indicating that the total electric charge (and the corresponding electrostatic contribution to the solute Hamiltonian [24]) is the key factor in the final DG Ã solv magnitude predicted by PCM.…”

Section: Pk a Values Of O-phosphoserinementioning

confidence: 73%

“…X aq (1 mol L À1 ) process and is equal to the difference of electronic energies of X in the gas phase and in PCM calculations [24]. Finally, the pK a of the HA acid is calculated from Eq.…”

Section: Theoretical Calculation Of Pk Amentioning

confidence: 99%

Theoretical pKa prediction of O-phosphoserine in aqueous solution

Śmiechowski¹

2010

Chemical Physics Letters

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Modern Theories of Continuum Models

Cited by 53 publications

References 56 publications

The Mechanism of Formamide Hydrolysis in Water from Ab Initio Calculations and Simulations

The Mechanism of Formamide Hydrolysis in Water from Ab Initio Calculations and Simulations

Curvularin‐Type Metabolites from the Fungus Curvularia sp. Isolated from a Marine Alga

Theoretical pKa prediction of O-phosphoserine in aqueous solution

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